化学短程序和中程序的Voronoi多面体分析

ANALYSIS OF CHEMICAL SHORT-RANGE ORDER AND INTERMEDIATE-RANGE ORDER BY VORONOI POLYHEDRONS——The Nested Voronoi Polyhedron and Its Computation

液体和玻璃中的化学短程序是其物理模型的一个基本问题.Voronoi 多面体的计算和统计,提供了一种研究原子间短程化学有序的方法.然而,Voronoi 多面体只能描述原子最近邻的局域堆垛结构,为考察化学有序与距离的关系,特别是短程序、中程序及其间的过渡,我们提出Voronoi 多面体套的概念,并建立了它的计算方法.Voronoi 多面体套(详称胀套Voronoi 多面体)是Voronoi 多面体的直接推广.随着胀套级的递增,它由近到远地描述了原子的各层次的近邻之堆垛结构。

In order to describe the local close packed structure of various shells near anatom in a simple liquid or a noncrystalline glass,and further study the chemicalshort-range order,intermediate-range order and the relation between the chemical or-dering and the distance,we,in this paper,present the nested Voronoi polyhedron inwhich the following one includes the preceding one and expound the method of itsconstruction and computation.As an example of application of this method,we reportthe computation of some configurations of LiCl glass and the statistical analysis ofthese results.